5-bromo-2-(2-ethylcyclohexyl)oxy-3-methylbenzenesulfonyl chloride

C15H20BrClO3S — CID 63861766

IUPAC5-bromo-2-(2-ethylcyclohexyl)oxy-3-methylbenzenesulfonyl chloride
SMILESCCC1CCCCC1Oc1c(C)cc(Br)cc1S(=O)(=O)Cl
InChIInChI=1S/C15H20BrClO3S/c1-3-11-6-4-5-7-13(11)20-15-10(2)8-12(16)9-14(15)21(17,18)19/h8-9,11,13H,3-7H2,1-2H3
InChIKeyKOFXDPOMOAYRGW-UHFFFAOYSA-N
MW395.75 g/mol
LogP5.03
Rot. Bonds4

About 5-bromo-2-(2-ethylcyclohexyl)oxy-3-methylbenzenesulfonyl chloride

5-bromo-2-(2-ethylcyclohexyl)oxy-3-methylbenzenesulfonyl chloride (PubChem CID 63861766) has the molecular formula C15H20BrClO3S and a molecular weight of 395.75 g/mol. Its IUPAC name is 5-bromo-2-(2-ethylcyclohexyl)oxy-3-methylbenzenesulfonyl chloride.

Molecular Properties

Compound Name5-bromo-2-(2-ethylcyclohexyl)oxy-3-methylbenzenesulfonyl chloride
PubChem CID63861766
Molecular FormulaC15H20BrClO3S
Molecular Weight395.75 g/mol
Exact Mass394.00
IUPAC Name5-bromo-2-(2-ethylcyclohexyl)oxy-3-methylbenzenesulfonyl chloride
SMILESCCC1CCCCC1Oc1c(C)cc(Br)cc1S(=O)(=O)Cl
InChIInChI=1S/C15H20BrClO3S/c1-3-11-6-4-5-7-13(11)20-15-10(2)8-12(16)9-14(15)21(17,18)19/h8-9,11,13H,3-7H2,1-2H3
InChIKeyKOFXDPOMOAYRGW-UHFFFAOYSA-N
XLogP5.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.75
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-3-methyl-2-(4-methylcyclohexyl)oxybenzenesulfonyl chloride
CID 64748486
5-bromo-2-ethoxy-3-methylbenzenesulfonyl chloride
CID 63216576
4-(2-ethylcyclohexyl)oxy-3-methylbenzenesulfonyl chloride
CID 63863945
1-[5-bromo-2-(2-ethylcyclohexyl)oxy-3-methylphenyl]propan-2-amine
CID 115962866
5-bromo-3-methyl-2-(oxolan-2-ylmethoxy)benzenesulfonyl chloride
CID 63217137
[4-(2-ethylcyclohexyl)oxy-3,5-dimethylphenyl]methanol
CID 63862685
5-bromo-3-methyl-2-octoxybenzenesulfonyl chloride
CID 63495664
(2-ethylcyclohexyl) 4-chlorosulfonyl-5-methylthiophene-2-carboxylate
CID 115994120
5-bromo-2-[1-(cyclopropylamino)-1-oxopropan-2-yl]oxy-3-methylbenzenesulfonyl chloride
CID 82911732
[3,5-dibromo-4-(2-ethylcyclohexyl)oxyphenyl]methanamine
CID 107741276
(2-ethylcyclohexyl) 5-bromo-4-chlorosulfonylfuran-2-carboxylate
CID 65397739
5-bromo-2-[2-(cyclopropylmethylamino)-2-oxoethoxy]-3-methylbenzenesulfonyl chloride
CID 82911753

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-ethylcyclohexyl)oxy-3-methylbenzenesulfonyl chloride?
The IUPAC name of 5-bromo-2-(2-ethylcyclohexyl)oxy-3-methylbenzenesulfonyl chloride (CID 63861766) is 5-bromo-2-(2-ethylcyclohexyl)oxy-3-methylbenzenesulfonyl chloride.
What is the SMILES notation for 5-bromo-2-(2-ethylcyclohexyl)oxy-3-methylbenzenesulfonyl chloride?
The canonical SMILES for 5-bromo-2-(2-ethylcyclohexyl)oxy-3-methylbenzenesulfonyl chloride is CCC1CCCCC1Oc1c(C)cc(Br)cc1S(=O)(=O)Cl.
What is the InChIKey of 5-bromo-2-(2-ethylcyclohexyl)oxy-3-methylbenzenesulfonyl chloride?
The InChIKey is KOFXDPOMOAYRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClO3S/c1-3-11-6-4-5-7-13(11)20-15-10(2)8-12(16)9-14(15)21(17,18)19/h8-9,11,13H,3-7H2,1-2H3.
What are the key properties of 5-bromo-2-(2-ethylcyclohexyl)oxy-3-methylbenzenesulfonyl chloride?
5-bromo-2-(2-ethylcyclohexyl)oxy-3-methylbenzenesulfonyl chloride has a molecular weight of 395.75 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-ethylcyclohexyl)oxy-3-methylbenzenesulfonyl chloride is sourced from PubChem (CID 63861766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).